Strain Engineering of ScYCCl2 MXene Monolayer and Intercalation of Metal-ions on MXene Surface: A DFT Study

Abstract

The present work theoretically examines the influence of bi-axial strain on functionalized ScYCCl₂ monolayer. The indirect to direct band gap transition on tensile conditions and the phase transition from semiconductor to metal on compressive strain have been studied. The analysis of extreme conditions of 10% compressive and 10% tensile strain through phonon and AIMD simulations underscore the kinetic and thermal stability, respectively of the monolayer under strain. These findings assure the possibility of experimental synthesis of the ScYCCl₂ monolayer. After metallization, ScYCCl₂ MXene is used as an anode of metal-ion (−Na, −K, −Li, −Mg) batteries as it has high theoretical storage capacity and low open circuit voltage. Work function engineering and the strain-dependent optical behavior of the ScYCCl₂ monolayer have been examined. The work function of the ScYCCl₂ monolayer has been raised under compressive strain and decreased under tensile strain. The Crystal Orbital Hamiltonian Population has been simulated under tensile and compressive strain to check the bond- strengths. Hence, the ScYCCl₂ monolayer has the capability to alter its characteristics under strain. The improved optical characteristics recommend its applications in low-dimensional photonic devices and metallization after compressive strain recommends its energy storage applications in metal-ion batteries.